Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TYMS known ✓ | P04818 | 1/20 | 0.32 |
| ▸ | PARP1 known ✓ | P09874 | 1/20 | 0.32 |
| ▸ | CA1 | P00915 | 2/20 | 0.42 |
| ▸ | CA2 | P00918 | 2/20 | 0.42 |
| ▸ | TSHR | P16473 | 3/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.35 |
| ▸ | HPGD | P15428 | 4/20 | 0.35 |
| ▸ | HSD17B10 | Q99714 | 4/20 | 0.35 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.35 |
| ▸ | CYP1A1 | P04798 | 1/20 | 0.35 |
| ▸ | CYP1B1 | Q16678 | 1/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.34 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.33 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | GAA | P10253 | 1/20 | 0.32 |
| ▸ | MAPT | P10636 | 1/20 | 0.32 |
| ▸ | LMNA | P02545 | 1/20 | 0.32 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.30 |
| ▸ | ATM | Q13315 | 1/20 | 0.30 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Water SCHEMBL5550120 | 1.00 | CA1 (0.42) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| Water SCHEMBL11032060 | 1.00 | CA1 (0.42) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| Water SCHEMBL27510987 | 1.00 | CA1 (0.42) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| Water SCHEMBL9418700 | 1.00 | CA1 (0.42) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| Benzene SCHEMBL27613941 | 0.98 | CA1 (0.41) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| SCHEMBL29376031 | 0.98 | TSHR (0.43) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| SCHEMBL29555130 | 0.98 | TSHR (0.43) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| SCHEMBL7712 | 0.98 | TSHR (0.43) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| SCHEMBL17685497 | 0.98 | TSHR (0.43) | CA1CA2TSHRCYP3A4ALDH1A1 | |
| SCHEMBL7432807 | 0.98 | TSHR (0.43) | CA1CA2TSHRCYP3A4ALDH1A1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-100455570-C | Quinolinone/benzo oxazinone derivatives and uses thereof | HOFFMANN LA ROCHE (CH) | 2009-01-28 | — | — | CN | disclosed |
| EP-1802523-B1 | APPARATUS AND METHOD TO MAKE A SAIL AND RELATIVE SAIL MADE | FIORENZI ALBERTO (IT) | 2008-10-15 | — | — | EP | disclosed |
| US-7383783-B2 | Apparatus and method to make a sail and relative sail made | Fiorenzi, Alberto (IT) | 2008-06-10 | — | — | US | disclosed |
| US-20070256621-A1 | Apparatus and Method to Make a Sail and Relative Sail Made | ALBERTO FIORENZI (IT) | 2007-11-08 | — | — | US | disclosed |
| EP-1802523-A2 | APPARATUS AND METHOD TO MAKE A SAIL AND RELATIVE SAIL MADE | FIORENZI, Alberto (IT) | 2007-07-04 | — | — | EP | disclosed |
| CN-1759101-A | Quinolinone / benzoxazinone derivatives and uses thereof | HOFFMANN LA ROCHE (CH) | 2006-04-12 | — | — | CN | disclosed |
| WO-2005061321-A2 | APPARATUS AND METHOD TO MAKE A SAIL AND RELATIVE SAIL MADE | FIORENZI ALBERTO (IT) | 2005-07-07 | — | — | WO | disclosed |